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Chemical ID: 6716497
Chemical ID:
6716497
Name [?]:
2-(3-chlorophenyl)amino-4,6-dimethyl-1H-pyridine-3-carbonitrile
SMILES [?]:
Cc1cc([nH+]c(c1C#N)Nc2cccc(c2)Cl)C
InChi [?]:
InChI=1/C14H12ClN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,18,13,14,12,3,16,8,2,4,15,11,7,6,17,9,5,10/rA:18nCCCCN+CCCNNCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;d12;s13;d14;d11s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN3+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.938 |
Area: | 450.525 |
Solvation: | -31.2011 |
Coulombic: | -7.02723 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 258.726 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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